Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >
Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state
Title: | Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state |
Authors: | Ootani, Yusuke Browse this author | Satoh, Kiminori Browse this author | Nakayama, Akira Browse this author | Noro, Takeshi Browse this author | Taketsugu, Tetsuya Browse this author →KAKEN DB |
Keywords: | ab initio calculations | excited states | isomerisation | molecular dynamics method | photochemistry | SCF calculations |
Issue Date: | 21-Nov-2009 |
Publisher: | American Institute of Physics |
Journal Title: | Journal of Chemical Physics |
Volume: | 131 |
Issue: | 19 |
Start Page: | 194306 |
Publisher DOI: | 10.1063/1.3263918 |
PMID: | 19929050 |
Abstract: | Photoisomerization mechanism of azobenzene in the lowest excited state S-1(nπ*) is investigated by ab initio molecular dynamics (AIMD) simulation with the RATTLE algorithm, based on the state-averaged complete active space self-consistent field method. AIMD simulations show that cis to trans isomerization occurs via two-step rotation mechanism, accompanying rotations of the central NN part and two phenyl rings, and this process can be classified into two types, namely, clockwise and counterclockwise rotation pathways. On the other hand, trans to cis isomerization occurs via conventional rotation pathway where two phenyl rings rotate around the NN bond. The quantum yields are calculated to be 0.45 and 0.28 ± 0.14 for cis to trans and trans to cis photoisomerizations, respectively, which are in very good agreement with the corresponding experimental results. |
Rights: | Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 131, 194306 (2009) and may be found at https://dx.doi.org/10.1063/1.3263918 |
Type: | article |
URI: | http://hdl.handle.net/2115/40032 |
Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
|
Submitter: 武次 徹也
|